tert-butyl 7-methyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-1-carboxylate

• ChemBase ID: 290767
• Molecular Formular: C20H28BNO4
• Molecular Mass: 357.25162
• Monoisotopic Mass: 357.21113878
• SMILES: O=C(n1cc(B2OC(C)(C)C(C)(C)O2)c2c1c(C)ccc2)OC(C)(C)C
• Canonical SMILES: Cc1cccc2c1n(cc2B1OC(C(O1)(C)C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C20H28BNO4/c1-13-10-9-11-14-15(21-25-19(5,6)20(7,8)26-21)12-22(16(13)14)17(23)24-18(2,3)4/h9-12H,1-8H3
• InChIKey: HXLUJYZTBWUMMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 7-methyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 7-methyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
• Synonyms: tert-Butyl 7-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-1-carboxylate

Database IDs

• CAS Number: 1256360-03-8
• PubChem SID: 180676298
• PubChem CID: 53217223

CALCULATED PROPERTIES

• Molar Refractivity: 96.5403 cm^3
• Polarizability: 40.936443 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.4536
• LogD (pH = 7.4): 5.4536
• Log P: 5.4536

PROPERTIES

Product Information

• Purity: 95+%